{[2-(methoxymethyl)pyrimidin-5-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})propylamine

• ChemBase编号: 741240
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(ncc(CN(Cc2ccc(SC)cc2)CCC)c1)COC
• Canonical SMILES: CCCN(Cc1ccc(cc1)SC)Cc1cnc(nc1)COC
• InChI: InChI=1S/C18H25N3OS/c1-4-9-21(12-15-5-7-17(23-3)8-6-15)13-16-10-19-18(14-22-2)20-11-16/h5-8,10-11H,4,9,12-14H2,1-3H3
• InChIKey: CFTDDGHFEHSABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})propylamine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})propylamine
• 别名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-[4-(methylthio)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93816084
• LogD (pH = 7.4): 2.7212646
• Log P: 3.4835536
• 摩尔折射率: 98.9869 cm^3
• 极化性: 38.127033 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.9
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9